2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine

C18H29N3O2 — CID 111763487

IUPAC2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1
InChIInChI=1S/C18H29N3O2/c1-3-9-20-18(19-2)21-13-15-5-4-6-16(12-15)14-23-17-7-10-22-11-8-17/h4-6,12,17H,3,7-11,13-14H2,1-2H3,(H2,19,20,21)
InChIKeyHOBXLSNVBZKUKE-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.46
Rot. Bonds7

About 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine

2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine (PubChem CID 111763487) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine
PubChem CID111763487
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1
InChIInChI=1S/C18H29N3O2/c1-3-9-20-18(19-2)21-13-15-5-4-6-16(12-15)14-23-17-7-10-22-11-8-17/h4-6,12,17H,3,7-11,13-14H2,1-2H3,(H2,19,20,21)
InChIKeyHOBXLSNVBZKUKE-UHFFFAOYSA-N
XLogP2.46
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763326
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768805
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763594
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768047
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763100
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762430
1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758821
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760970
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111767252
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410028
1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine?
The IUPAC name of 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine (CID 111763487) is 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine.
What is the SMILES notation for 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine?
The canonical SMILES for 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine is CCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1.
What is the InChIKey of 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine?
The InChIKey is HOBXLSNVBZKUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-9-20-18(19-2)21-13-15-5-4-6-16(12-15)14-23-17-7-10-22-11-8-17/h4-6,12,17H,3,7-11,13-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine?
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine has a molecular weight of 319.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine is sourced from PubChem (CID 111763487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).